[3-(2,2-dimethylpropanoyloxymethoxy)-4-(3-oxo-3-phenylprop-1-enyl)-5-propan-2-yloxy-2,6-bis(prop-2-enyl)phenoxy]methyl 2,2-dimethylpropanoate

C36H46O8 — CID 57129270

About [3-(2,2-dimethylpropanoyloxymethoxy)-4-(3-oxo-3-phenylprop-1-enyl)-5-propan-2-yloxy-2,6-bis(prop-2-enyl)phenoxy]methyl 2,2-dimethylpropanoate

[3-(2,2-dimethylpropanoyloxymethoxy)-4-(3-oxo-3-phenylprop-1-enyl)-5-propan-2-yloxy-2,6-bis(prop-2-enyl)phenoxy]methyl 2,2-dimethylpropanoate (PubChem CID 57129270) has the molecular formula C36H46O8 and a molecular weight of 606.76 g/mol. Its IUPAC name is [3-(2,2-dimethylpropanoyloxymethoxy)-4-(3-oxo-3-phenylprop-1-enyl)-5-propan-2-yloxy-2,6-bis(prop-2-enyl)phenoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [3-(2,2-dimethylpropanoyloxymethoxy)-4-(3-oxo-3-phenylprop-1-enyl)-5-propan-2-yloxy-2,6-bis(prop-2-enyl)phenoxy]methyl 2,2-dimethylpropanoate
• PubChem CID: 57129270
• Molecular Formula: C36H46O8
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.32
• IUPAC Name: [3-(2,2-dimethylpropanoyloxymethoxy)-4-(3-oxo-3-phenylprop-1-enyl)-5-propan-2-yloxy-2,6-bis(prop-2-enyl)phenoxy]methyl 2,2-dimethylpropanoate
• SMILES: C=CCc1c(OCOC(=O)C(C)(C)C)c(C=CC(=O)c2ccccc2)c(OC(C)C)c(CC=C)c1OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C36H46O8/c1-11-16-26-30(40-22-42-33(38)35(5,6)7)27(17-12-2)32(44-24(3)4)28(20-21-29(37)25-18-14-13-15-19-25)31(26)41-23-43-34(39)36(8,9)10/h11-15,18-21,24H,1-2,16-17,22-23H2,3-10H3
• InChIKey: IUCPAURVKDGPTE-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropanoyloxymethoxy)-4-(3-oxo-3-phenylprop-1-enyl)-5-propan-2-yloxy-2,6-bis(prop-2-enyl)phenoxy]methyl 2,2-dimethylpropanoate?

The IUPAC name of [3-(2,2-dimethylpropanoyloxymethoxy)-4-(3-oxo-3-phenylprop-1-enyl)-5-propan-2-yloxy-2,6-bis(prop-2-enyl)phenoxy]methyl 2,2-dimethylpropanoate (CID 57129270) is [3-(2,2-dimethylpropanoyloxymethoxy)-4-(3-oxo-3-phenylprop-1-enyl)-5-propan-2-yloxy-2,6-bis(prop-2-enyl)phenoxy]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [3-(2,2-dimethylpropanoyloxymethoxy)-4-(3-oxo-3-phenylprop-1-enyl)-5-propan-2-yloxy-2,6-bis(prop-2-enyl)phenoxy]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [3-(2,2-dimethylpropanoyloxymethoxy)-4-(3-oxo-3-phenylprop-1-enyl)-5-propan-2-yloxy-2,6-bis(prop-2-enyl)phenoxy]methyl 2,2-dimethylpropanoate is C=CCc1c(OCOC(=O)C(C)(C)C)c(C=CC(=O)c2ccccc2)c(OC(C)C)c(CC=C)c1OCOC(=O)C(C)(C)C.

What is the InChIKey of [3-(2,2-dimethylpropanoyloxymethoxy)-4-(3-oxo-3-phenylprop-1-enyl)-5-propan-2-yloxy-2,6-bis(prop-2-enyl)phenoxy]methyl 2,2-dimethylpropanoate?

The InChIKey is IUCPAURVKDGPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O8/c1-11-16-26-30(40-22-42-33(38)35(5,6)7)27(17-12-2)32(44-24(3)4)28(20-21-29(37)25-18-14-13-15-19-25)31(26)41-23-43-34(39)36(8,9)10/h11-15,18-21,24H,1-2,16-17,22-23H2,3-10H3.

What are the key properties of [3-(2,2-dimethylpropanoyloxymethoxy)-4-(3-oxo-3-phenylprop-1-enyl)-5-propan-2-yloxy-2,6-bis(prop-2-enyl)phenoxy]methyl 2,2-dimethylpropanoate?

[3-(2,2-dimethylpropanoyloxymethoxy)-4-(3-oxo-3-phenylprop-1-enyl)-5-propan-2-yloxy-2,6-bis(prop-2-enyl)phenoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 606.76 g/mol, XLogP of 7.68, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,2-dimethylpropanoyloxymethoxy)-4-(3-oxo-3-phenylprop-1-enyl)-5-propan-2-yloxy-2,6-bis(prop-2-enyl)phenoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 57129270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).